2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate

C20H12F4I3O7S- — CID 153471652

IUPAC2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C20H13F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-2-1-3-9(4-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h5-7,9H,1-4H2,(H,30,31,32)/p-1
InChIKeyOUUNAKZEEZWGQV-UHFFFAOYSA-M
MW853.08 g/mol
LogP5.28
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate (PubChem CID 153471652) has the molecular formula C20H12F4I3O7S- and a molecular weight of 853.08 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
PubChem CID153471652
Molecular FormulaC20H12F4I3O7S-
Molecular Weight853.08 g/mol
Exact Mass852.74
IUPAC Name2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C20H13F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-2-1-3-9(4-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h5-7,9H,1-4H2,(H,30,31,32)/p-1
InChIKeyOUUNAKZEEZWGQV-UHFFFAOYSA-M
XLogP5.28
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
1,1,3,3,3-Pentafluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 59222793
4-Benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153408
2-[3-(Cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 132267703
3,3,3-Trifluoro-2-[4-iodo-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid
CID 132267912
3,3,3-Trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
CID 134237554
2-[3-(Cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140828265
4-(2,3,4,5,6-Pentafluorophenyl)sulfonyloxybutyl 2,4,5-trifluoro-3-methoxybenzoate
CID 141254558
4-(2,3,4,5,6-Pentafluorophenyl)sulfonyloxybut-2-ynyl 2,4,5-trifluoro-3-methoxybenzoate
CID 141254562
2-(2,3,4,5,6-Pentafluorophenyl)sulfonyloxyethyl 2,4,5-trifluoro-3-methoxybenzoate
CID 141254572

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate (CID 153471652) is 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate is O=C(OC1CCCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
The InChIKey is OUUNAKZEEZWGQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-2-1-3-9(4-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h5-7,9H,1-4H2,(H,30,31,32)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate has a molecular weight of 853.08 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzenesulfonate is sourced from PubChem (CID 153471652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).